6-fluoro-2-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 850346
• 分子式: C16H16FN3O2
• 平均质量: 301.3155432
• 单一同位素质量: 301.12265499
• SMILES: c12c(nc(cc1O)CN(C(c1nocc1)C)C)ccc(c2)F
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H16FN3O2/c1-10(14-5-6-22-19-14)20(2)9-12-8-16(21)13-7-11(17)3-4-15(13)18-12/h3-8,10H,9H2,1-2H3,(H,18,21)
• InChIKey: IHQQTFXZSKAGNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.940639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.437493
• LogD (pH = 7.4): 2.725338
• Log P: 2.7321603
• 摩尔折射率: 80.2234 cm^3
• 极化性: 31.662374 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.4
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4